Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChiKey
BUBACEVNUBXTOH-ADLMAVQZSA-N
Route Signature
14a761ddff8410f7ccc1c2a4ffc88f392cb071463319ccc447fd70f3848d95f6
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszw00oqxvdd527hiywx",
"signature": "14a761ddff8410f7ccc1c2a4ffc88f392cb071463319ccc447fd70f3848d95f6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzszw00opxvddhdhsvhgb",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-058/190",
"moleculeId": "h4rbdqjo6rdj6xvdkuz0pr23",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "h4rbdqjo6rdj6xvdkuz0pr23",
"inchikey": "BUBACEVNUBXTOH-ADLMAVQZSA-N",
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszx00orxvddbg36r19y",
"routeId": "cmisbzszw00oqxvdd527hiywx",
"moleculeId": "h4rbdqjo6rdj6xvdkuz0pr23",
"parentId": null,
"reactionStepId": "t2mv2o25fyez04vz69xne3a3",
"isLeaf": false,
"molecule": {
"id": "h4rbdqjo6rdj6xvdkuz0pr23",
"inchikey": "BUBACEVNUBXTOH-ADLMAVQZSA-N",
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
"id": "t2mv2o25fyez04vz69xne3a3",
"reactionHash": "2bf6f3f1252ac73a2b12be9f4f01d9e4824ee378ff24fd53fb99860803b493a7",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzszw00oqxvdd527hiywx",
"moleculeId": "bjg4zg6y8amukvb3kn9y5nws",
"parentId": "cmisbzszx00orxvddbg36r19y",
"reactionStepId": "v0gi3p3r7j1swbjbby42k596",
"isLeaf": false,
"molecule": {
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"inchikey": "HUEOYXUALXBOSZ-QUBYGPBYSA-N",
"smiles": "C[C@H](O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"reactionHash": "8dfcac7023228fafe12a1e18612b203981ab47a30f9a3625bbfeb1bf26b0aed8",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzszw00oqxvdd527hiywx",
"moleculeId": "c6yh8cv2ca6do62a87lua6h6",
"parentId": "cmisbzszx00osxvddhsoxksu2",
"reactionStepId": "btd5sjf0tvzzdbghndn2hw93",
"isLeaf": false,
"molecule": {
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"inchikey": "AYMWCFJKFUJQSB-APPDUMDISA-N",
"smiles": "C[C@H](OC(=O)c1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"reactionHash": "bf224d97f4295ccdea036c802b2906d0c1f341d05b5f1ba72defc2b02ebeed50",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "HUEOYXUALXBOSZ-LHLIQPBNSA-N",
"smiles": "C[C@@H](O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "LHMRCRFZTRBFPO-VVVCHXIZSA-N",
"smiles": "C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@]1(c2ccc(F)cc2F)CO1"
},
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"template": null,
"metadata": "{}"
},
"children": [
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"molecule": {
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"metadata": "{}"
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"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "PWBIMUAZFIPFKO-SFNBMPIDSA-N",
"smiles": "C[C@@H](OC1CCCCO1)C1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "dh31wbragyxklboqotoiwxnl",
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"isLeaf": true,
"molecule": {
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"inchikey": "PANPCCDZBDSJOU-CGCSKFHYSA-N",
"smiles": "C[C@@H](OC1CCCCO1)C(=O)c1ccc(F)cc1F"
},
"reactionStep": null,
"children": []
},
{
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"molecule": {
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"inchikey": "YRYSAWZMIRQUBO-UHFFFAOYSA-N",
"smiles": "C[S+](C)(C)=O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
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"parentId": "cmisbzszx00oxxvddrw0iwjc7",
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"molecule": {
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"smiles": "O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"
},
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]
}
]
},
{
"id": "cmisbzszx00owxvddjz8gvgsl",
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"moleculeId": "afbr3c7i9ztqhgbzkafydj38",
"parentId": "cmisbzszx00ouxvddplzbjbte",
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"isLeaf": true,
"molecule": {
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"smiles": "O=C(O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzszx00otxvdduzffhxqx",
"routeId": "cmisbzszw00oqxvdd527hiywx",
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"isLeaf": true,
"molecule": {
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"inchikey": "PMXUOAFWKPAZIG-UHFFFAOYSA-N",
"smiles": "O=c1[nH]ncn1-c1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
}