Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F
InChiKey
YNIAAQHUSABKJA-OWQGQXMQSA-N
Route Signature
a306eebff473ba7ca7a55fcb12bda38d7465a0870a6c85590905752dff856992
Synthesis route with 10 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_38e2062eda4e1c05b6fa332e",
"signature": "a306eebff473ba7ca7a55fcb12bda38d7465a0870a6c85590905752dff856992",
"contentHash": "cdd1a49ef1475e9d4baac1d48d77f07a92f130cad17092febfded66dc44a7c3c",
"length": 10,
"isConvergent": false
},
"target": {
"id": "sa_141b32b876addd6ccd141828",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-180/190",
"moleculeId": "sa_1e022ee4985401119f8e9fd9",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_1e022ee4985401119f8e9fd9",
"inchikey": "YNIAAQHUSABKJA-OWQGQXMQSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20285",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_1e022ee4985401119f8e9fd9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1e022ee4985401119f8e9fd9",
"inchikey": "YNIAAQHUSABKJA-OWQGQXMQSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F",
"reactionStepId": "sa_946fd7f93a1b6b2b2f11eec9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_946fd7f93a1b6b2b2f11eec9",
"reactionHash": "4c9e1d7a99201008827602f8664078e6f734c2b6cb732af4479e8a15e34bca8c"
},
"children": [
{
"id": "20286",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_ee20de34fb4ae6784af3da5a",
"parentId": "20285",
"isLeaf": false,
"molecule": {
"id": "sa_ee20de34fb4ae6784af3da5a",
"inchikey": "YNIAAQHUSABKJA-XCRHUMRWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F",
"reactionStepId": "sa_9adb0a3c71f1af67fdf10045",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "c8f3c3ce14e1396e874627d4546d7c57d66dcae2198093ddcf91ec6fceead79c"
},
"children": [
{
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"moleculeId": "sa_6006aab6eb1b4e6c0b4cfbd4",
"parentId": "20286",
"isLeaf": false,
"molecule": {
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"inchikey": "XYURTOBVZGTANR-RWUBSVTLSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_d9e76ed7016e1dc2376a44d2",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "dc76812031734b0f7fe69a9c5f298481debc3df4346b3d11ad11984a9f5be9ff"
},
"children": [
{
"id": "20288",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "20287",
"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": "20289",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_15d5d3531709c3c9a13b1bf5",
"parentId": "20287",
"isLeaf": false,
"molecule": {
"id": "sa_15d5d3531709c3c9a13b1bf5",
"inchikey": "SNGLNEOTYPIRQO-KWOQKUFVSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_8c48ee703ae42d14cbef86fb",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "f31a04cdc85914a1f3e51c9d714d967310b0c77db85f4021c50a1086e4964e7f"
},
"children": [
{
"id": "20290",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_2111e622791beae818da110a",
"parentId": "20289",
"isLeaf": false,
"molecule": {
"id": "sa_2111e622791beae818da110a",
"inchikey": "BZSPSYVCLODKAE-KWOQKUFVSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_3ae1621f42f0209c52c1b128",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3ae1621f42f0209c52c1b128",
"reactionHash": "d9337421e19db093163fb64787784a6d2486d83240662334177969757f363e8c"
},
"children": [
{
"id": "20291",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "20290",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20292",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_9a6c1174e7e76b90b451629b",
"parentId": "20290",
"isLeaf": false,
"molecule": {
"id": "sa_9a6c1174e7e76b90b451629b",
"inchikey": "NKQVGYIGDJHNMW-CDNPAEQRSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_75244edce417c87c72446f0e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_75244edce417c87c72446f0e",
"reactionHash": "c3fc8d243d4f184932404ba9edb8f775dfa0efb3cbc9920bb314d72324b91aaa"
},
"children": [
{
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"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_df2226156367e8f049806be4",
"parentId": "20292",
"isLeaf": false,
"molecule": {
"id": "sa_df2226156367e8f049806be4",
"inchikey": "HFAMMJDRXIUNAY-SWHJIRTISA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_00e176a6a79064fc05b92d5d",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "e9f3a23a224c29351f26b8eef374383e5180979b97e60ca65cd40ca948fe88d5"
},
"children": [
{
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"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_cbe265433fa1bb9d7e96c3fc",
"parentId": "20293",
"isLeaf": false,
"molecule": {
"id": "sa_cbe265433fa1bb9d7e96c3fc",
"inchikey": "AIVVBBARCYSYDU-SIKLNZKXSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_30d47bfb387adb4231d3587d",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "14a5965af773ae8fe03fef55f24e6afed3a94f097b2b3de0c0ab8ab7ab60fb45"
},
"children": [
{
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"moleculeId": "sa_ce5c5954f17f56cf627fc1c6",
"parentId": "20294",
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"molecule": {
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"inchikey": "LZTSMPYESKABAS-GOSISDBHSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CCCC(=O)c2cccnc21)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](O[C@@H]1CCCC(=O)c2cccnc21)(C(C)C)C(C)C",
"reactionStepId": "sa_e839a395f4c6eea5051192f2",
"template": null,
"metadata": null,
"reactionStep": {
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"children": [
{
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"moleculeId": "sa_3bd16f752671aff63d779054",
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"molecule": {
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"inchikey": "LHJCZOXMCGQVDQ-UHFFFAOYSA-N",
"smiles": "CC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C"
},
"smiles": "CC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
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},
{
"id": "20297",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_c919db3322e6eb3732d8fb7c",
"parentId": "20295",
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"molecule": {
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"inchikey": "ZZNXHQSAOHUNDA-SECBINFHSA-N",
"smiles": "O=C1CCC[C@@H](O)c2ncccc21"
},
"smiles": "O=C1CCC[C@@H](O)c2ncccc21",
"reactionStepId": "sa_68386a9e6facc86ad618d0a9",
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"reactionHash": "02255926ad4197d4cad36ec6945876a9d9581ee4c9593e17cdec855118541971"
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"children": [
{
"id": "20298",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_f722ea3c8553f4f05b39b2a6",
"parentId": "20297",
"isLeaf": true,
"molecule": {
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"inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
"id": "20299",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_902302c632b53636210099f6",
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"molecule": {
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"inchikey": "RIOQSEWOXXDEQQ-UHFFFAOYSA-N",
"smiles": "c1ccc(P(c2ccccc2)c2ccccc2)cc1"
},
"smiles": "c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
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{
"id": "20300",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_4e8653c83cde3c60eddaccf8",
"parentId": "20297",
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"molecule": {
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"inchikey": "VVWRJUBEIPHGQF-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)N=NC(=O)OC(C)C"
},
"smiles": "CC(C)OC(=O)N=NC(=O)OC(C)C",
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}
]
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]
},
{
"id": "20301",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_9363d59b4840bbc18ea1a10e",
"parentId": "20294",
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"molecule": {
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"inchikey": "RKWWASUTWAFKHA-UHFFFAOYSA-N",
"smiles": "Fc1cccc(Br)c1F"
},
"smiles": "Fc1cccc(Br)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
}
]
}
]
},
{
"id": "20302",
"routeId": "sa_38e2062eda4e1c05b6fa332e",
"moleculeId": "sa_a576f9b9a2caa305053d217d",
"parentId": "20292",
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"molecule": {
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"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"smiles": "O=C1CCC(=O)N1Cl",
"reactionStepId": null,
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"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}