Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cc(-c2ccc3c(cnn3CCN3CCOCC3)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChiKey
RLRSRAWJJYYOOR-UHFFFAOYSA-N
Route Signature
8f7cc584a7dbbe7c83c3620c588555d841cc1fd087873399fffcb8e151c3bc22
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt9801uhxvdd9lid5h0z",
"signature": "8f7cc584a7dbbe7c83c3620c588555d841cc1fd087873399fffcb8e151c3bc22",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzt9801ugxvdd2yzxir8o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-156/190",
"moleculeId": "rypohbmgmvnz0gg339vexdti",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rypohbmgmvnz0gg339vexdti",
"inchikey": "RLRSRAWJJYYOOR-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2ccc3c(cnn3CCN3CCOCC3)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt9901uixvdd71a7en62",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "rypohbmgmvnz0gg339vexdti",
"parentId": null,
"reactionStepId": "azm1lg2q99tcozkn7si49hh9",
"isLeaf": false,
"molecule": {
"id": "rypohbmgmvnz0gg339vexdti",
"inchikey": "RLRSRAWJJYYOOR-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2ccc3c(cnn3CCN3CCOCC3)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12"
},
"reactionStep": {
"id": "azm1lg2q99tcozkn7si49hh9",
"reactionHash": "cac43d7cdf2e50dc8ff556c5a6a127262520f338e780fd9431682d156c29e6c3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9901ujxvdd7vn66bpe",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "cbmkzo4frphkxlzwueiu1ola",
"parentId": "cmisbzt9901uixvdd71a7en62",
"reactionStepId": "e7b92lhxk5he1tk9ewd5ixv6",
"isLeaf": false,
"molecule": {
"id": "cbmkzo4frphkxlzwueiu1ola",
"inchikey": "VSKMCARJMXFWKP-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(cnn2CCN2CCOCC2)c1"
},
"reactionStep": {
"id": "e7b92lhxk5he1tk9ewd5ixv6",
"reactionHash": "be850720f23c357a1750302082a51943c1fd624fb3e9f78bc185946145d02f8a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9901ulxvddeti5emqm",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzt9901ujxvdd7vn66bpe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt9901umxvddqowizyk3",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "ne4xiyjbyiadjsa4ol6zpl0f",
"parentId": "cmisbzt9901ujxvdd7vn66bpe",
"reactionStepId": "nx3rwdk5pbnzvltpaqg14fil",
"isLeaf": false,
"molecule": {
"id": "ne4xiyjbyiadjsa4ol6zpl0f",
"inchikey": "IUVXGQLKZOKMON-UHFFFAOYSA-N",
"smiles": "ClCCn1ncc2cc(Br)ccc21"
},
"reactionStep": {
"id": "nx3rwdk5pbnzvltpaqg14fil",
"reactionHash": "3ca1239eab465ce5a959eef7d74df93c3893ac27866c1ae696eb0484f2baa57a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9a01upxvddebaq6x84",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "appsfxnntdhslscrb0x3v4ky",
"parentId": "cmisbzt9901umxvddqowizyk3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "appsfxnntdhslscrb0x3v4ky",
"inchikey": "STVHMYNPQCLUNJ-UHFFFAOYSA-N",
"smiles": "Brc1ccc2n[nH]cc2c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt9a01uqxvddep49vg0f",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "j2sibicoqviffmh6o0n44njy",
"parentId": "cmisbzt9901umxvddqowizyk3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j2sibicoqviffmh6o0n44njy",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt9901ukxvddmjs3di9n",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "at1snqxcmk2upxl5ed0n8w3b",
"parentId": "cmisbzt9901uixvdd71a7en62",
"reactionStepId": "g3hcalpd0pa1osml1hh8ra8k",
"isLeaf": false,
"molecule": {
"id": "at1snqxcmk2upxl5ed0n8w3b",
"inchikey": "OHJZLZBOOWFZSV-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(Br)nc2c1[nH]c1cc(N3CCOCC3)ccc12"
},
"reactionStep": {
"id": "g3hcalpd0pa1osml1hh8ra8k",
"reactionHash": "834e9595b7082cac8d7d9f2a6ba8633046212b26eb37a72ab55c7b54bba43645",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9a01unxvddpf0m8qky",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "sw9yme4jni6nbyoowgn7qmjm",
"parentId": "cmisbzt9901ukxvddmjs3di9n",
"reactionStepId": "didezfrpg7ixdoo0ecfo78o3",
"isLeaf": false,
"molecule": {
"id": "sw9yme4jni6nbyoowgn7qmjm",
"inchikey": "ZDACRHBMXXUWCI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc(N3CCOCC3)ccc12"
},
"reactionStep": {
"id": "didezfrpg7ixdoo0ecfo78o3",
"reactionHash": "7008b334d8099b0712efbadd56b453be42cec0e458ad7ac237100fbcf7a57de3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9a01urxvddx2s8kjp1",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "qu10t0jklzjl425g6k6pap12",
"parentId": "cmisbzt9a01unxvddpf0m8qky",
"reactionStepId": "vat0vgf6nq94le8babgotg6h",
"isLeaf": false,
"molecule": {
"id": "qu10t0jklzjl425g6k6pap12",
"inchikey": "PXSZWCKGSGGXHQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc(-c2ccc(N3CCOCC3)cc2)c1N=[N+]=[N-]"
},
"reactionStep": {
"id": "vat0vgf6nq94le8babgotg6h",
"reactionHash": "1edae0cc49ea3b999dbe7aa5471122c0ecbaf5ddf0f06496515987349a195cbd",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9a01usxvddt9tava51",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "lpgpq16vdqju0v4jbwqrmfh3",
"parentId": "cmisbzt9a01urxvddx2s8kjp1",
"reactionStepId": "r3s2oojtoc7yd9barhtq2ubn",
"isLeaf": false,
"molecule": {
"id": "lpgpq16vdqju0v4jbwqrmfh3",
"inchikey": "SKUQXTNNEJTJQB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc(-c2ccc(N3CCOCC3)cc2)c1N"
},
"reactionStep": {
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"reactionHash": "d12c76e2c3e788e8b34cb2c095a65dd9a776978f3d4ea9a78cd592ca7cc91f25",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt9a01uuxvddv1vw8vuq",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "hmq3gl2zqk42fyrsah6s1t20",
"parentId": "cmisbzt9a01usxvddt9tava51",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hmq3gl2zqk42fyrsah6s1t20",
"inchikey": "XQIQDOXVQKDDSS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc(Br)c1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt9b01uvxvddaj4jbmsw",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "w5o5r64jwg8gzhtsykl0a6e6",
"parentId": "cmisbzt9a01usxvddt9tava51",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "w5o5r64jwg8gzhtsykl0a6e6",
"inchikey": "WHDIUBHAKZDSJL-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(N2CCOCC2)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt9a01utxvdd2kryy166",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzt9a01urxvddx2s8kjp1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt9a01uoxvddr7y0f859",
"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt9901ukxvddmjs3di9n",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}